methyl 2-[7,8-diacetyloxy-1-(furan-3-yl)-11-hydroxy-5,10a-dimethyl-3-oxo-6a,7,8,9,10,10b,11,11a-octahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]acetate
| Internal ID | e9bc9c7b-4dd4-4846-9823-7be58a942d46 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | methyl 2-[7,8-diacetyloxy-1-(furan-3-yl)-11-hydroxy-5,10a-dimethyl-3-oxo-6a,7,8,9,10,10b,11,11a-octahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]acetate |
| SMILES (Canonical) | CC1=C2C(C(C3C1=CC(=O)OC3C4=COC=C4)O)C5(C(CC(C(C5O2)OC(=O)C)OC(=O)C)CC(=O)OC)C |
| SMILES (Isomeric) | CC1=C2C(C(C3C1=CC(=O)OC3C4=COC=C4)O)C5(C(CC(C(C5O2)OC(=O)C)OC(=O)C)CC(=O)OC)C |
| InChI | InChI=1S/C28H32O11/c1-12-17-10-20(32)38-25(15-6-7-35-11-15)21(17)23(33)22-24(12)39-27-26(37-14(3)30)18(36-13(2)29)8-16(28(22,27)4)9-19(31)34-5/h6-7,10-11,16,18,21-23,25-27,33H,8-9H2,1-5H3 |
| InChI Key | GNXABLHCVSZMNG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O11 |
| Molecular Weight | 544.50 g/mol |
| Exact Mass | 544.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of methyl 2-[7,8-diacetyloxy-1-(furan-3-yl)-11-hydroxy-5,10a-dimethyl-3-oxo-6a,7,8,9,10,10b,11,11a-octahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/abf1cd00-8663-11ee-9ea9-7722890ad4fc.jpg "2D Structure of methyl 2-[7,8-diacetyloxy-1-(furan-3-yl)-11-hydroxy-5,10a-dimethyl-3-oxo-6a,7,8,9,10,10b,11,11a-octahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.73% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.39% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.55% | 91.49% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.79% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.55% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.35% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.63% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.32% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.93% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.87% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.72% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.56% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.43% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.97% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.46% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.22% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.81% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.51% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.08% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Cipadessa baccifera |
| PubChem | 162950006 |
| LOTUS | LTS0095423 |
| wikiData | Q105013423 |